methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate

C16H17FN2O4 — CID 132969496

IUPACmethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)C(C)n1nc(C(=O)OC)cc1-c1cccc(F)c1
InChIInChI=1S/C16H17FN2O4/c1-4-23-15(20)10(2)19-14(9-13(18-19)16(21)22-3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3
InChIKeyYQAVYGKJTYTVIV-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.60
Rot. Bonds5

About methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate

methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 132969496) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID132969496
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Namemethyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)C(C)n1nc(C(=O)OC)cc1-c1cccc(F)c1
InChIInChI=1S/C16H17FN2O4/c1-4-23-15(20)10(2)19-14(9-13(18-19)16(21)22-3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3
InChIKeyYQAVYGKJTYTVIV-UHFFFAOYSA-N
XLogP2.60
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate (CID 132969496) is methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)C(C)n1nc(C(=O)OC)cc1-c1cccc(F)c1.
What is the InChIKey of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is YQAVYGKJTYTVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-4-23-15(20)10(2)19-14(9-13(18-19)16(21)22-3)11-6-5-7-12(17)8-11/h5-10H,4H2,1-3H3.
What are the key properties of methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate?
methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-ethoxy-1-oxopropan-2-yl)-5-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 132969496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).